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Effects of H-bond asymmetry on the electronic properties of liquid water: An AIMD analysis
Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary.
Hungarian Acad Sci, Res Ctr Nat Sci, Inst Organ Chem, Magyar Tudosok Korutja 2, H-1117 Budapest, Hungary.
Hungarian Acad Sci, Wigner Res Ctr Phys, Konkoly Thege M Ut 29-33, H-1121 Budapest, Hungary.
Hungarian Acad Sci, Wigner Res Ctr Phys, Konkoly Thege M Ut 29-33, H-1121 Budapest, Hungary;Kumamoto Univ, Int Res Org Adv Sci & Technol, Chuo Ku, 2-39-1 Kurokami, Kumamoto 8608555, Japan.
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2019 (English)In: Journal of Molecular Liquids, ISSN 0167-7322, E-ISSN 1873-3166, Vol. 293, article id 111579Article in journal (Refereed) Published
Abstract [en]

The effects of an asymmetric environment on the electronic properties of a water molecule in liquid water are in focus in this paper and were analysed from ab initio molecular dynamics simulations of liquid water at 300 and 350 K with the BLYP-D3 functional. We make the following observations. (1) The electronic DOS and the net molecular charge are more affected by the asymmetry of the water molecule's H-bond surroundings than by the number of H-bonded neighbours. The reverse is true for the dipole moment. (2) For all three properties, a 3-coordinated water molecule is more perturbed by accepting two H-bonds and donating one than by donating two and accepting one. (3) This order is not maintained in the calculated XES spectrum, which is less straightforward to interpret in terms of structure-property relationships than the DOS spectrum.

Place, publisher, year, edition, pages
2019. Vol. 293, article id 111579
Keywords [en]
Liquid water, Ab initio-MD simulations, Electronic properties, Density of states, Molecular dipole moments
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:uu:diva-397684DOI: 10.1016/j.molliq.2019.111579ISI: 000494052700064OAI: oai:DiVA.org:uu-397684DiVA, id: diva2:1372349
Funder
Swedish Research CouncilAvailable from: 2019-11-22 Created: 2019-11-22 Last updated: 2019-11-22Bibliographically approved

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Hermansson, Kersti

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